1-[1'-(3,5-difluoropyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 775277
• Molecular Formular: C19H21F2N5O2
• Molecular Mass: 389.3991464
• Monoisotopic Mass: 389.16633138
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncc(cc1F)F)nc[nH]2
• InChI: InChI=1S/C19H21F2N5O2/c1-2-15(27)26-6-3-14-17(24-11-23-14)19(26)4-7-25(8-5-19)18(28)16-13(21)9-12(20)10-22-16/h9-11H,2-8H2,1H3,(H,23,24)
• InChIKey: SVUKYMWJBBOPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3,5-difluoropyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(3,5-difluoropyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(3,5-difluoropyridin-2-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12868829
• LogD (pH = 7.4): 0.31377226
• Log P: 0.3258666
• Molar Refractivity: 97.5654 cm^3
• Polarizability: 36.353897 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -3.07
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2